pyributicarb_CONF110_gas

Title:	pyributicarb_CONF110_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434501
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H22N2O2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
pyributicarb_CONF110_gas
S	-2.612821	1.171146	-1.186543
O	-1.020424	0.392469	0.770790
O	1.641718	-3.316837	0.658768
N	-2.402359	-1.168623	0.044079
N	-0.373806	-2.275982	0.382365
C	2.768756	2.472066	-1.602539
C	1.651755	2.496303	-0.565418
C	4.118869	2.672421	-0.902008
C	2.540462	3.603115	-2.613655
C	2.819460	1.150325	-2.369789
C	0.784111	1.428526	-0.380742
C	1.470263	3.625382	0.237124
C	-0.221530	1.496615	0.570591
C	0.465017	3.680536	1.185217
C	-0.399809	2.609546	1.362137
C	-1.982899	0.105290	-0.112675
C	-1.632937	-2.116435	0.764493
C	-3.556680	-1.630485	-0.706800
C	-2.217651	-2.850496	1.778093
C	-1.433267	-3.813538	2.407558
C	0.366139	-3.162947	1.007564
C	-0.121151	-3.984271	2.032011
C	2.174059	-2.433889	-0.310218
H	4.933475	2.653212	-1.628866
H	4.172476	3.627305	-0.378409
H	4.303905	1.885204	-0.169549
H	2.543163	4.584299	-2.138130
H	3.327777	3.603503	-3.370303
H	1.583027	3.486003	-3.122715
H	3.630084	1.177813	-3.099329
H	3.007929	0.300633	-1.710244
H	1.895691	0.958002	-2.917806
H	0.864508	0.526591	-0.971908
H	2.124768	4.480265	0.123320
H	0.346051	4.569100	1.790886
H	-1.195709	2.641202	2.093422
H	-3.774861	-2.654840	-0.417033
H	-3.360704	-1.597289	-1.779073
H	-4.424202	-1.004004	-0.505315
H	-3.240764	-2.671373	2.076501
H	-1.850897	-4.415261	3.203733
H	0.522687	-4.712753	2.503409
H	1.659534	-2.517142	-1.268683
H	3.215529	-2.720784	-0.432818
H	2.121147	-1.394547	0.020397

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C16	1.638915
O2	C13	1.377479
O2	C16	1.337662
O3	C23	1.414892
O3	C21	1.331331
N4	C16	1.350323
N4	C17	1.417517
N4	C18	1.452444
N5	C17	1.325476
N5	C21	1.313430
C6	C8	1.534174
C6	C9	1.534192
C6	C7	1.524434
C6	C10	1.529131
C7	C11	1.388186
C7	C12	1.397080
C8	H25	1.090336
C8	H24	1.091913
C8	H26	1.091075
C9	H27	1.090346
C9	H29	1.090660
C9	H28	1.091962
C10	H30	1.090915
C10	H31	1.092015
C10	H32	1.091174
C11	H33	1.081401
C11	C13	1.385996
C12	H34	1.082660
C12	C14	1.382911
C13	C15	1.377296
C14	H35	1.081912
C14	C15	1.387892
C15	H36	1.081312
C17	C19	1.381348
C18	H38	1.090540
C18	H37	1.086679
C18	H39	1.088884
C19	C20	1.392456
C19	H40	1.080691
C20	C22	1.375439
C20	H41	1.081841
C21	C22	1.400541
C22	H42	1.080477
C23	H44	1.087198
C23	H45	1.091942
C23	H43	1.091019

Total SCF energy

	Value	Units
Total Energy	-1357.39437851	Eh
Nuclear Repulsion	2113.38146677	Eh
Electronic Energy	-3470.77584528	Eh
One Electron Energy	-6053.87303933	Eh
Two Electron Energy	2583.09719405	Eh
Potential Energy	-2709.94263235	Eh
Kinetic Energy	1352.54825385	Eh
Virial Ratio	2.00358296
Dispersion correction	-0.023235914	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.02213	-20.57602	0.44611
y	8.93867	-9.94245	-1.00378
z	-11.29269	11.87504	0.58236
μ [Debye]			3.16015

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.39437851	Eh
Final Single Point Energy	-1357.41761442
Nuclear Repulsion	2113.38146677	Eh
Dispersion correction	-0.023235914	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License